methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate

C23H38O6 — CID 59963399

IUPACmethyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)CC1C(=O)CC(CO)[C@@H]1CCC(=O)CCCC(C)C
InChIInChI=1S/C23H38O6/c1-16(2)7-6-9-18(25)11-12-20-17(15-24)13-22(27)21(20)14-19(26)8-4-5-10-23(28)29-3/h16-17,20-21,24H,4-15H2,1-3H3/t17?,20-,21?/m0/s1
InChIKeyXFWZGGDMJIYEBA-SGDIKTSBSA-N
MW410.55 g/mol
LogP3.67
Rot. Bonds15

About methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate

methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate (PubChem CID 59963399) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate
PubChem CID59963399
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)CC1C(=O)CC(CO)[C@@H]1CCC(=O)CCCC(C)C
InChIInChI=1S/C23H38O6/c1-16(2)7-6-9-18(25)11-12-20-17(15-24)13-22(27)21(20)14-19(26)8-4-5-10-23(28)29-3/h16-17,20-21,24H,4-15H2,1-3H3/t17?,20-,21?/m0/s1
InChIKeyXFWZGGDMJIYEBA-SGDIKTSBSA-N
XLogP3.67
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate?
The IUPAC name of methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate (CID 59963399) is methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate is COC(=O)CCCCC(=O)CC1C(=O)CC(CO)[C@@H]1CCC(=O)CCCC(C)C.
What is the InChIKey of methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate?
The InChIKey is XFWZGGDMJIYEBA-SGDIKTSBSA-N. The full InChI is InChI=1S/C23H38O6/c1-16(2)7-6-9-18(25)11-12-20-17(15-24)13-22(27)21(20)14-19(26)8-4-5-10-23(28)29-3/h16-17,20-21,24H,4-15H2,1-3H3/t17?,20-,21?/m0/s1.
What are the key properties of methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate?
methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate has a molecular weight of 410.55 g/mol, XLogP of 3.67, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-3-(hydroxymethyl)-2-(7-methyl-3-oxooctyl)-5-oxocyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 59963399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).